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Jastrow specific test b2.h header added. #22
This commit is contained in:
vijay gopal chilkuri
parent
32c0e7c723
commit
931d364b1d
@ -27,7 +27,7 @@ these factors along with their derivatives.
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#include "config.h"
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#endif
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#include "chbrclf.h"
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#include "b2.h"
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int main() {
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qmckl_context context;
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@ -76,10 +76,10 @@ int main() {
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| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
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| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
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| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
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| ~uint64_t~ | ~type_nuc_num~ | in | Number of Nucleii types |
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| ~double~ | ~aord_vector[aord_num + 1][type_nuc_num]~ | in | Order of a polynomial coefficients |
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| ~uint64_t~ | ~type_nucl_num~ | in | Number of Nucleii types |
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| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
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| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
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| ~double~ | ~cord_vector[cord_num][type_nuc_num]~ | in | Order of c polynomial coefficients |
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| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
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| ~double~ | ~factor_ee~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_en~ | out | Jastrow factor: electron-nucleus part |
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@ -96,15 +96,18 @@ int main() {
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| ~int64_t~ | ~dim_cord_vec~ | Number of unique C coefficients |
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| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
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| ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
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| ~double~ | ~coord_vect_full[dim_cord_vec][nuc_num]~ | vector of non-zero coefficients |
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| ~double~ | ~coord_vect_full[dim_cord_vec][nucl_num]~ | vector of non-zero coefficients |
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| ~int64_t~ | ~lkpm_of_cindex[4][dim_cord_vec]~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~tmp_c[elec_num][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nuc_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord]~ | vector of non-zero coefficients |
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For H2O we have the following data:
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#+BEGIN_EXAMPLE
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type_nuc_num = 1
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#+NAME: jastrow_data
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#+BEGIN_SRC python :results output
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import numpy as np
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type_nucl_num = 1
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aord_num = 5
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bord_num = 5
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cord_num = 23
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@ -139,14 +142,38 @@ cord_vector_full = [
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2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
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-4.010475000000000E-002, 6.106710000000000E-003 ],
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]
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lkpm_of_cindex =
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[ 1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1,
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3, 1, 1, 0, 3, 1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1,
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3, 1, 4, 0, 1, 1, 4, 1, 2, 0, 4, 1, 0, 0, 4, 2, 1, 4,
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5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1, 2, 5, 1,
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4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0,
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5, 2 ]
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#+END_EXAMPLE
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lkpm_of_cindex = [[1 , 1 , 2 , 0],
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[0 , 0 , 2 , 1],
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[1 , 2 , 3 , 0],
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[2 , 1 , 3 , 0],
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[0 , 1 , 3 , 1],
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[1 , 0 , 3 , 1],
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[1 , 3 , 4 , 0],
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[2 , 2 , 4 , 0],
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[0 , 2 , 4 , 1],
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[3 , 1 , 4 , 0],
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[1 , 1 , 4 , 1],
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[2 , 0 , 4 , 1],
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[0 , 0 , 4 , 2],
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[1 , 4 , 5 , 0],
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[2 , 3 , 5 , 0],
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[0 , 3 , 5 , 1],
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[3 , 2 , 5 , 0],
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[1 , 2 , 5 , 1],
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[4 , 1 , 5 , 0],
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[2 , 1 , 5 , 1],
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[0 , 1 , 5 , 2],
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[3 , 0 , 5 , 1],
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[1 , 0 , 5 , 2]]
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print(np.array(lkpm_of_cindex).reshape(4,dim_cord_vec))
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#+END_SRC
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#+RESULTS: jastrow_data
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: [[1 1 2 0 0 0 2 1 1 2 3 0 2 1 3 0 0 1 3 1 1 0 3]
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: [1 1 3 4 0 2 2 4 0 0 2 4 1 3 1 4 0 1 1 4 1 2 0]
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: [4 1 0 0 4 2 1 4 5 0 2 3 5 0 0 3 5 1 3 2 5 0 1]
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: [2 5 1 4 1 5 0 2 1 5 1 0 1 5 2 3 0 5 1 1 0 5 2]]
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** Data structure
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@ -156,7 +183,7 @@ typedef struct qmckl_jastrow_struct{
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int64_t aord_num;
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int64_t bord_num;
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int64_t cord_num;
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int64_t type_nuc_num;
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int64_t type_nucl_num;
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int64_t asymp_jasb_date;
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int64_t tmp_c_date;
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int64_t dtmp_c_date;
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@ -218,7 +245,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num);
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qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num);
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qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num);
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qmckl_exit_code qmckl_get_jastrow_type_nuc_num (qmckl_context context, int64_t* const type_nuc_num);
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qmckl_exit_code qmckl_get_jastrow_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num);
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qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector);
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qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector);
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qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector);
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@ -338,17 +365,17 @@ qmckl_exit_code qmckl_get_jastrow_cord_num (const qmckl_context context, int64_t
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return QMCKL_SUCCESS;
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}
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qmckl_exit_code qmckl_get_type_nuc_num (const qmckl_context context, int64_t* const type_nuc_num) {
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qmckl_exit_code qmckl_get_type_nucl_num (const qmckl_context context, int64_t* const type_nucl_num) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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if (type_nuc_num == NULL) {
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if (type_nucl_num == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_jastrow_type_nuc_num",
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"type_nuc_num is a null pointer");
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"qmckl_get_jastrow_type_nucl_num",
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"type_nucl_num is a null pointer");
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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@ -360,8 +387,8 @@ qmckl_exit_code qmckl_get_type_nuc_num (const qmckl_context context, int64_t* co
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return (char) 0;
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}
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assert (ctx->jastrow.type_nuc_num > 0);
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*type_nuc_num = ctx->jastrow.type_nuc_num;
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assert (ctx->jastrow.type_nucl_num > 0);
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*type_nucl_num = ctx->jastrow.type_nucl_num;
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return QMCKL_SUCCESS;
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}
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@ -455,7 +482,7 @@ qmckl_exit_code qmckl_get_cord_vector (const qmckl_context context, double * con
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
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qmckl_exit_code qmckl_set_jastrow_type_nuc_num (qmckl_context context, const int64_t type_nuc_num);
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qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
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qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector);
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qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector);
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qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector);
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@ -517,18 +544,18 @@ qmckl_exit_code qmckl_set_jastrow_ord_num(qmckl_context context, const int64_t a
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<<post2>>
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}
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qmckl_exit_code qmckl_set_jastrow_type_nuc_num(qmckl_context context, const int64_t type_nuc_num) {
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qmckl_exit_code qmckl_set_jastrow_type_nucl_num(qmckl_context context, const int64_t type_nucl_num) {
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<<pre2>>
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if (type_nuc_num <= 0) {
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if (type_nucl_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_jastrow_type_nuc_num",
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"type_nuc_num < 0");
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"qmckl_set_jastrow_type_nucl_num",
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"type_nucl_num < 0");
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}
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int32_t mask = 1 << 2;
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ctx->jastrow.type_nuc_num = type_nuc_num;
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ctx->jastrow.type_nucl_num = type_nucl_num;
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<<post2>>
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}
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@ -539,7 +566,7 @@ qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double cons
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int32_t mask = 1 << 3;
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int64_t aord_num;
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int rc = qmckl_get_jastrow_aord_num(context, &aord_num);
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qmckl_exit_code rc = qmckl_get_jastrow_aord_num(context, &aord_num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (aord_num == 0) {
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@ -589,7 +616,7 @@ qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double cons
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int32_t mask = 1 << 4;
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int64_t bord_num;
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int rc = qmckl_get_jastrow_bord_num(context, &bord_num);
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qmckl_exit_code rc = qmckl_get_jastrow_bord_num(context, &bord_num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (bord_num == 0) {
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@ -639,7 +666,7 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons
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int32_t mask = 1 << 5;
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int64_t cord_num;
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int rc = qmckl_get_jastrow_cord_num(context, &cord_num);
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qmckl_exit_code rc = qmckl_get_jastrow_cord_num(context, &cord_num);
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if (rc != QMCKL_SUCCESS) return rc;
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if (cord_num == 0) {
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@ -743,7 +770,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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}
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/* Check for the nucleus data
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1. nuc_num
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1. nucl_num
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2. en_distances_rescaled
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*/
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if (!(ctx->nucleus.provided)) {
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@ -764,6 +791,107 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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}
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#+end_src
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** Test
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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int64_t walk_num = b2_walk_num;
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int64_t elec_num = b2_elec_num;
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int64_t elec_up_num = b2_elec_up_num;
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int64_t elec_dn_num = b2_elec_dn_num;
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double rescale_factor_kappa_ee = 1.0;
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double rescale_factor_kappa_en = 1.0;
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double nucl_rescale_factor_kappa = 1.0;
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double* elec_coord = &(b2_elec_coord[0][0][0]);
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int64_t nucl_num = b2_nucl_num;
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double* charge = b2_charge;
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double* nucl_coord = &(b2_nucl_coord[0][0]);
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/* --- */
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qmckl_exit_code rc;
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assert(!qmckl_electron_provided(context));
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int64_t n;
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rc = qmckl_get_electron_num (context, &n);
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assert(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_get_electron_up_num (context, &n);
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assert(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_get_electron_down_num (context, &n);
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assert(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
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assert(rc == QMCKL_SUCCESS);
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assert(!qmckl_electron_provided(context));
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rc = qmckl_get_electron_up_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == elec_up_num);
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rc = qmckl_get_electron_down_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == elec_dn_num);
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rc = qmckl_get_electron_num (context, &n);
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assert(rc == QMCKL_SUCCESS);
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assert(n == elec_num);
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double k_ee = 0.;
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double k_en = 0.;
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rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
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assert(rc == QMCKL_SUCCESS);
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assert(k_ee == 1.0);
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rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
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assert(rc == QMCKL_SUCCESS);
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assert(k_en == 1.0);
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rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
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assert(rc == QMCKL_SUCCESS);
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assert(k_ee == rescale_factor_kappa_ee);
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rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
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assert(rc == QMCKL_SUCCESS);
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assert(k_en == rescale_factor_kappa_en);
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int64_t w;
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rc = qmckl_get_electron_walk_num (context, &w);
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assert(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_walk_num (context, walk_num);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_get_electron_walk_num (context, &w);
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assert(rc == QMCKL_SUCCESS);
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assert(w == walk_num);
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assert(qmckl_electron_provided(context));
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rc = qmckl_set_electron_coord (context, 'N', elec_coord);
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assert(rc == QMCKL_SUCCESS);
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double elec_coord2[walk_num*3*elec_num];
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rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
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assert(rc == QMCKL_SUCCESS);
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for (int64_t i=0 ; i<3*elec_num ; ++i) {
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assert( elec_coord[i] == elec_coord2[i] );
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}
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#+end_src
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* Computation
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The computed data is stored in the context so that it can be reused
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@ -963,6 +1091,59 @@ end function qmckl_compute_asymp_jasb_f
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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<<jastrow_data>>
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kappa = 1.0
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kappa_inv = 1.0
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asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1]*kappa_inv)
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asymp_jasb = np.array([asym_one, 0.5 * asym_one])
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for i in range(2):
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x = kappa_inv
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for p in range(1,bord_num):
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x = x * kappa_inv
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asymp_jasb[i] += bord_vector[p + 1] * x
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print("asym_one : ", asym_one)
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print("asymp_jasb : ", asymp_jasb)
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#+end_src
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#+RESULTS:
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: asym_one : 0.43340325572525706
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: asymp_jasb : [0.53237506 0.31567343]
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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double ee_distance[walk_num * elec_num * elec_num];
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rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
|
||||
// (e1,e2,w)
|
||||
// (0,0,0) == 0.
|
||||
//assert(ee_distance[0] == 0.);
|
||||
//
|
||||
//// (1,0,0) == (0,1,0)
|
||||
//assert(ee_distance[1] == ee_distance[elec_num]);
|
||||
//
|
||||
//// value of (1,0,0)
|
||||
//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
|
||||
//
|
||||
//// (0,0,1) == 0.
|
||||
//assert(ee_distance[elec_num*elec_num] == 0.);
|
||||
//
|
||||
//// (1,0,1) == (0,1,1)
|
||||
//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
|
||||
//
|
||||
//// value of (1,0,1)
|
||||
//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
@ -972,7 +1153,7 @@ end function qmckl_compute_asymp_jasb_f
|
||||
|
||||
*** Test
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
qmckl_exit_code rc = qmckl_context_destroy(context);
|
||||
rc = qmckl_context_destroy(context);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
return 0;
|
||||
|
||||
106
tests/b2.h
Normal file
106
tests/b2.h
Normal file
@ -0,0 +1,106 @@
|
||||
#define b2_nucl_num ((int64_t) 2)
|
||||
|
||||
double b2_charge[b2_nucl_num] = { 5., 5.};
|
||||
|
||||
double b2_nucl_coord[3][b2_nucl_num] =
|
||||
{ {0.000000, 0.000000 },
|
||||
{0.000000, 0.000000 },
|
||||
{2.059801, 2.059801 } };
|
||||
|
||||
#define b2_elec_up_num ((int64_t) 5)
|
||||
#define b2_elec_dn_num ((int64_t) 5)
|
||||
#define b2_elec_num ((int64_t) 10)
|
||||
#define b2_walk_num ((int64_t) 1)
|
||||
|
||||
double b2_elec_coord[b2_walk_num][b2_elec_num][3] = { {
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
|
||||
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
|
||||
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
|
||||
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
|
||||
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
|
||||
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
|
||||
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
|
||||
|
||||
/* Jastrow related */
|
||||
|
||||
#define b2_type_nucl_num ((int64_t) 1)
|
||||
#define b2_aord_num ((int64_t) 5)
|
||||
#define b2_bord_num ((int64_t) 5)
|
||||
#define b2_cord_num ((int64_t) 23)
|
||||
#define b2_dim_cord_vec ((int64_t) 23)
|
||||
|
||||
double b2_aord_vector[b2_aord_num + 1][b2_type_nucl_num] = {
|
||||
{ 0. },
|
||||
{ 0. },
|
||||
{-0.380512},
|
||||
{-0.157996},
|
||||
{-0.031558},
|
||||
{ 0.021512}};
|
||||
|
||||
double b2_bord_vector[b2_bord_num + 1] = {
|
||||
0.5 ,
|
||||
0.15366 ,
|
||||
0.0672262 ,
|
||||
0.02157 ,
|
||||
0.0073096 ,
|
||||
0.002866 };
|
||||
|
||||
double b2_cord_vector[b2_cord_num][b2_type_nucl_num] = {
|
||||
{ 5.717020e-01},
|
||||
{-5.142530e-01},
|
||||
{-5.130430e-01},
|
||||
{ 9.486000e-03},
|
||||
{-4.205000e-03},
|
||||
{ 4.263258e-01},
|
||||
{ 8.288150e-02},
|
||||
{ 5.118600e-03},
|
||||
{-2.997800e-03},
|
||||
{-5.270400e-03},
|
||||
{-7.500000e-05},
|
||||
{-8.301650e-02},
|
||||
{ 1.454340e-02},
|
||||
{ 5.143510e-02},
|
||||
{ 9.250000e-04},
|
||||
{-4.099100e-03},
|
||||
{ 4.327600e-03},
|
||||
{-1.654470e-03},
|
||||
{ 2.614000e-03},
|
||||
{-1.477000e-03},
|
||||
{-1.137000e-03},
|
||||
{-4.010475e-02},
|
||||
{ 6.106710e-03}};
|
||||
|
||||
double b2_cord_vector_full[b2_dim_cord_vec][b2_nucl_num] = {
|
||||
{ 5.717020e-01, 5.717020e-01},
|
||||
{-5.142530e-01, -5.142530e-01},
|
||||
{-5.130430e-01, -5.130430e-01},
|
||||
{ 9.486000e-03, 9.486000e-03},
|
||||
{-4.205000e-03, -4.205000e-03},
|
||||
{ 4.263258e-01, 4.263258e-01},
|
||||
{ 8.288150e-02, 8.288150e-02},
|
||||
{ 5.118600e-03, 5.118600e-03},
|
||||
{-2.997800e-03, -2.997800e-03},
|
||||
{-5.270400e-03, -5.270400e-03},
|
||||
{-7.500000e-05, -7.500000e-05},
|
||||
{-8.301650e-02, -8.301650e-02},
|
||||
{ 1.454340e-02, 1.454340e-02},
|
||||
{ 5.143510e-02, 5.143510e-02},
|
||||
{ 9.250000e-04, 9.250000e-04},
|
||||
{-4.099100e-03, -4.099100e-03},
|
||||
{ 4.327600e-03, 4.327600e-03},
|
||||
{-1.654470e-03, -1.654470e-03},
|
||||
{ 2.614000e-03, 2.614000e-03},
|
||||
{-1.477000e-03, -1.477000e-03},
|
||||
{-1.137000e-03, -1.137000e-03},
|
||||
{-4.010475e-02, -4.010475e-02},
|
||||
{ 6.106710e-03, 6.106710e-03}};
|
||||
|
||||
double b2_lkpm_of_cindex[4][b2_dim_cord_vec] = {
|
||||
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
|
||||
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
|
||||
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
|
||||
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
|
||||
|
||||
Loading…
Reference in New Issue
Block a user